6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C28H38N2O6S — CID 156727243

IUPAC6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCNCC2=C(C(=O)O)N3C(=O)C(C(C)O)C3S2)c1
InChIInChI=1S/C28H38N2O6S/c1-4-5-6-9-18-12-20(32)24(19-10-7-8-16(2)11-19)21(13-18)36-15-29-14-22-25(28(34)35)30-26(33)23(17(3)31)27(30)37-22/h11-13,17,19,23,27,29,31-32H,4-10,14-15H2,1-3H3,(H,34,35)
InChIKeyHKUGOGWHALBUSJ-UHFFFAOYSA-N
MW530.69 g/mol
LogP4.47
Rot. Bonds12

About 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 156727243) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID156727243
Molecular FormulaC28H38N2O6S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Name6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCNCC2=C(C(=O)O)N3C(=O)C(C(C)O)C3S2)c1
InChIInChI=1S/C28H38N2O6S/c1-4-5-6-9-18-12-20(32)24(19-10-7-8-16(2)11-19)21(13-18)36-15-29-14-22-25(28(34)35)30-26(33)23(17(3)31)27(30)37-22/h11-13,17,19,23,27,29,31-32H,4-10,14-15H2,1-3H3,(H,34,35)
InChIKeyHKUGOGWHALBUSJ-UHFFFAOYSA-N
XLogP4.47
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164848344
prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155748964
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate
CID 155575573
prop-2-enyl (6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methoxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155445248
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848376
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
(6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155445421

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 156727243) is 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCNCC2=C(C(=O)O)N3C(=O)C(C(C)O)C3S2)c1.
What is the InChIKey of 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is HKUGOGWHALBUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-4-5-6-9-18-12-20(32)24(19-10-7-8-16(2)11-19)21(13-18)36-15-29-14-22-25(28(34)35)30-26(33)23(17(3)31)27(30)37-22/h11-13,17,19,23,27,29,31-32H,4-10,14-15H2,1-3H3,(H,34,35).
What are the key properties of 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 530.69 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-3-[[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 156727243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).